ChemSpider 2D Image | 4-(Isopentyloxy)benzoic acid | C12H16O3

4-(Isopentyloxy)benzoic acid

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID220132

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2720239 [Beilstein]
2910-85-2 [RN]
4-(3-Methylbutoxy)benzoesäure [German] [ACD/IUPAC Name]
4-(3-Methylbutoxy)benzoic acid [ACD/IUPAC Name]
4-(Isopentyloxy)benzoic acid [ACD/IUPAC Name]
630-256-4 [EINECS]
Acide 4-(3-méthylbutoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-methylbutoxy)- [ACD/Index Name]
QVR DO2Y1&1 [WLN]
251293 [PubChem CID]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11839488 [DBID]
BAS 03182773 [DBID]
MFCD01814579 [DBID]
MLS000048772 [DBID]
NCIOpen2_003318 [DBID]
NSC71588 [DBID]
SMR000061762 [DBID]
TimTec1_006924 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 326.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 121.5±13.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 22.95
    ACD/KOC (pH 5.5): 164.37
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.57
    Polar Surface Area: 47 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 192.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.6
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.755E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9572
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7466
   Biowin6 (MITI Non-Linear Model):   0.8263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 9.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.00214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2318 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.1
      Log Koc:  2.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5001  hours   (208.4 days)
    Half-Life from Model Lake : 5.468E+004  hours   (2278 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.729           11.5         1000       
   Water     21.8            360          1000       
   Soil      75.4            720          1000       
   Sediment  2.01            3.24e+003    0          
     Persistence Time: 532 hr

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